1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene

C27H44O — CID 67786797

IUPAC1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
SMILESCCCCCCOc1ccc(CC/C=C/C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C27H44O/c1-3-5-7-11-23-28-27-21-19-26(20-22-27)14-10-9-13-25-17-15-24(16-18-25)12-8-6-4-2/h9,13,19-22,24-25H,3-8,10-12,14-18,23H2,1-2H3/b13-9+
InChIKeyGYYDGPFEQOOWHA-UKTHLTGXSA-N
MW384.65 g/mol
LogP8.52
Rot. Bonds14

About 1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene

1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene (PubChem CID 67786797) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is 1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene.

Molecular Properties

Compound Name1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
PubChem CID67786797
Molecular FormulaC27H44O
Molecular Weight384.65 g/mol
Exact Mass384.34
IUPAC Name1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
SMILESCCCCCCOc1ccc(CC/C=C/C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C27H44O/c1-3-5-7-11-23-28-27-21-19-26(20-22-27)14-10-9-13-25-17-15-24(16-18-25)12-8-6-4-2/h9,13,19-22,24-25H,3-8,10-12,14-18,23H2,1-2H3/b13-9+
InChIKeyGYYDGPFEQOOWHA-UKTHLTGXSA-N
XLogP8.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene
CID 173390578
1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 54022036
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate
CID 54225781
[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate
CID 67857417
(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
CID 67857338
4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile
CID 67786658
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine
CID 54049130

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene?
The IUPAC name of 1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene (CID 67786797) is 1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene.
What is the SMILES notation for 1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene?
The canonical SMILES for 1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene is CCCCCCOc1ccc(CC/C=C/C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of 1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene?
The InChIKey is GYYDGPFEQOOWHA-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H44O/c1-3-5-7-11-23-28-27-21-19-26(20-22-27)14-10-9-13-25-17-15-24(16-18-25)12-8-6-4-2/h9,13,19-22,24-25H,3-8,10-12,14-18,23H2,1-2H3/b13-9+.
What are the key properties of 1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene?
1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene has a molecular weight of 384.65 g/mol, XLogP of 8.52, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene is sourced from PubChem (CID 67786797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).